4-[5-(1,2-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1,3-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-3-methylpyridine;4-[2-(4-methoxyphenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-(4-thiophen-3-ylphenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]pyridine
C136H148F6N18OS — CID 164976025
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[5-(1,2-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1,3-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-3-methylpyridine;4-[2-(4-methoxyphenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-(4-thiophen-3-ylphenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]pyridine
SMILESC=C(/C=C\C(F)=C/C)c1[nH]c(C2CCN(C)CC2)cc1-c1ccncc1C.CC1CC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CCN1C.CC1CN(C)CCC1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1.CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(-c4ccsc4)cc3)[nH]2)CC1.CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(C(F)(F)F)cc3)[nH]2)CC1.COc1ccc(-c2[nH]c(C3CCN(C)CC3)cc2-c2ccncc2)cc1
InChIInChI=1S/C25H25N3S.C23H28FN3.C22H22F3N3.2C22H24FN3.C22H25N3O/c1-28-13-8-20(9-14-28)24-16-23(19-6-11-26-12-7-19)25(27-24)21-4-2-18(3-5-21)22-10-15-29-17-22;1-5-19(24)7-6-16(2)23-21(20-8-11-25-15-17(20)3)14-22(26-23)18-9-12-27(4)13-10-18;1-28-12-8-16(9-13-28)20-14-19(15-6-10-26-11-7-15)21(27-20)17-2-4-18(5-3-17)22(23,24)25;1-15-14-26(2)12-9-19(15)21-13-20(16-7-10-24-11-8-16)22(25-21)17-3-5-18(23)6-4-17;1-15-13-18(9-12-26(15)2)21-14-20(16-7-10-24-11-8-16)22(25-21)17-3-5-19(23)6-4-17;1-25-13-9-17(10-14-25)21-15-20(16-7-11-23-12-8-16)22(24-21)18-3-5-19(26-2)6-4-18/h2-7,10-12,15-17,20,27H,8-9,13-14H2,1H3;5-8,11,14-15,18,26H,2,9-10,12-13H2,1,3-4H3;2-7,10-11,14,16,27H,8-9,12-13H2,1H3;3-8,10-11,13,15,19,25H,9,12,14H2,1-2H3;3-8,10-11,14-15,18,25H,9,12-13H2,1-2H3;3-8,11-12,15,17,24H,9-10,13-14H2,1-2H3/b;7-6-,19-5+;;;;
InChIKeyDUEWAKCOCHAESG-LZTJGDKHSA-N
MW2196.86 g/mol
LogP32.07
Rot. Bonds22
About 4-[5-(1,2-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1,3-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-3-methylpyridine;4-[2-(4-methoxyphenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-(4-thiophen-3-ylphenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]pyridine
4-[5-(1,2-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1,3-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-3-methylpyridine;4-[2-(4-methoxyphenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-(4-thiophen-3-ylphenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]pyridine (PubChem CID 164976025) has the molecular formula C136H148F6N18OS and a molecular weight of 2196.86 g/mol. Its IUPAC name is 4-[5-(1,2-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1,3-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-3-methylpyridine;4-[2-(4-methoxyphenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-(4-thiophen-3-ylphenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]pyridine.
Molecular Properties
| Compound Name | 4-[5-(1,2-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1,3-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-3-methylpyridine;4-[2-(4-methoxyphenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-(4-thiophen-3-ylphenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]pyridine |
|---|---|
| PubChem CID | 164976025 |
| Molecular Formula | C136H148F6N18OS |
| Molecular Weight | 2196.86 g/mol |
| Exact Mass | 2195.17 |
| IUPAC Name | 4-[5-(1,2-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1,3-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-3-methylpyridine;4-[2-(4-methoxyphenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-(4-thiophen-3-ylphenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]pyridine |
| SMILES | C=C(/C=C\C(F)=C/C)c1[nH]c(C2CCN(C)CC2)cc1-c1ccncc1C.CC1CC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CCN1C.CC1CN(C)CCC1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1.CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(-c4ccsc4)cc3)[nH]2)CC1.CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(C(F)(F)F)cc3)[nH]2)CC1.COc1ccc(-c2[nH]c(C3CCN(C)CC3)cc2-c2ccncc2)cc1 |
| InChI | InChI=1S/C25H25N3S.C23H28FN3.C22H22F3N3.2C22H24FN3.C22H25N3O/c1-28-13-8-20(9-14-28)24-16-23(19-6-11-26-12-7-19)25(27-24)21-4-2-18(3-5-21)22-10-15-29-17-22;1-5-19(24)7-6-16(2)23-21(20-8-11-25-15-17(20)3)14-22(26-23)18-9-12-27(4)13-10-18;1-28-12-8-16(9-13-28)20-14-19(15-6-10-26-11-7-15)21(27-20)17-2-4-18(5-3-17)22(23,24)25;1-15-14-26(2)12-9-19(15)21-13-20(16-7-10-24-11-8-16)22(25-21)17-3-5-18(23)6-4-17;1-15-13-18(9-12-26(15)2)21-14-20(16-7-10-24-11-8-16)22(25-21)17-3-5-19(23)6-4-17;1-25-13-9-17(10-14-25)21-15-20(16-7-11-23-12-8-16)22(24-21)18-3-5-19(26-2)6-4-18/h2-7,10-12,15-17,20,27H,8-9,13-14H2,1H3;5-8,11,14-15,18,26H,2,9-10,12-13H2,1,3-4H3;2-7,10-11,14,16,27H,8-9,12-13H2,1H3;3-8,10-11,13,15,19,25H,9,12,14H2,1-2H3;3-8,10-11,14-15,18,25H,9,12-13H2,1-2H3;3-8,11-12,15,17,24H,9-10,13-14H2,1-2H3/b;7-6-,19-5+;;;; |
| InChIKey | DUEWAKCOCHAESG-LZTJGDKHSA-N |
| XLogP | 32.07 |
| TPSA | 200.75 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 162 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2196.86 |
| LogP ≤ 5 | 32.07 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'polyene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[5-(1,2-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1,3-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-3-methylpyridine;4-[2-(4-methoxyphenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-(4-thiophen-3-ylphenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]pyridine?
The IUPAC name of 4-[5-(1,2-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1,3-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-3-methylpyridine;4-[2-(4-methoxyphenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-(4-thiophen-3-ylphenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]pyridine (CID 164976025) is 4-[5-(1,2-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1,3-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-3-methylpyridine;4-[2-(4-methoxyphenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-(4-thiophen-3-ylphenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]pyridine.
What is the SMILES notation for 4-[5-(1,2-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1,3-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-3-methylpyridine;4-[2-(4-methoxyphenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-(4-thiophen-3-ylphenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]pyridine?
The canonical SMILES for 4-[5-(1,2-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1,3-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-3-methylpyridine;4-[2-(4-methoxyphenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-(4-thiophen-3-ylphenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]pyridine is C=C(/C=C\C(F)=C/C)c1[nH]c(C2CCN(C)CC2)cc1-c1ccncc1C.CC1CC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CCN1C.CC1CN(C)CCC1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1.CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(-c4ccsc4)cc3)[nH]2)CC1.CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(C(F)(F)F)cc3)[nH]2)CC1.COc1ccc(-c2[nH]c(C3CCN(C)CC3)cc2-c2ccncc2)cc1.
What is the InChIKey of 4-[5-(1,2-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1,3-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-3-methylpyridine;4-[2-(4-methoxyphenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-(4-thiophen-3-ylphenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]pyridine?
The InChIKey is DUEWAKCOCHAESG-LZTJGDKHSA-N. The full InChI is InChI=1S/C25H25N3S.C23H28FN3.C22H22F3N3.2C22H24FN3.C22H25N3O/c1-28-13-8-20(9-14-28)24-16-23(19-6-11-26-12-7-19)25(27-24)21-4-2-18(3-5-21)22-10-15-29-17-22;1-5-19(24)7-6-16(2)23-21(20-8-11-25-15-17(20)3)14-22(26-23)18-9-12-27(4)13-10-18;1-28-12-8-16(9-13-28)20-14-19(15-6-10-26-11-7-15)21(27-20)17-2-4-18(5-3-17)22(23,24)25;1-15-14-26(2)12-9-19(15)21-13-20(16-7-10-24-11-8-16)22(25-21)17-3-5-18(23)6-4-17;1-15-13-18(9-12-26(15)2)21-14-20(16-7-10-24-11-8-16)22(25-21)17-3-5-19(23)6-4-17;1-25-13-9-17(10-14-25)21-15-20(16-7-11-23-12-8-16)22(24-21)18-3-5-19(26-2)6-4-18/h2-7,10-12,15-17,20,27H,8-9,13-14H2,1H3;5-8,11,14-15,18,26H,2,9-10,12-13H2,1,3-4H3;2-7,10-11,14,16,27H,8-9,12-13H2,1H3;3-8,10-11,13,15,19,25H,9,12,14H2,1-2H3;3-8,10-11,14-15,18,25H,9,12-13H2,1-2H3;3-8,11-12,15,17,24H,9-10,13-14H2,1-2H3/b;7-6-,19-5+;;;;.
What are the key properties of 4-[5-(1,2-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1,3-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-3-methylpyridine;4-[2-(4-methoxyphenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-(4-thiophen-3-ylphenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]pyridine?
4-[5-(1,2-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1,3-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-3-methylpyridine;4-[2-(4-methoxyphenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-(4-thiophen-3-ylphenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]pyridine has a molecular weight of 2196.86 g/mol, XLogP of 32.07, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,2-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1,3-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-3-methylpyridine;4-[2-(4-methoxyphenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-(4-thiophen-3-ylphenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]pyridine is sourced from PubChem (CID 164976025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 164976025 — identifiers, structure, computed properties (public domain)
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